Open Chemistry, JupyterLab, REST, and quantum chemistry. Issue 1 (17th September 2020)

• Record Type: Journal Article
• Authors: Hanwell, Marcus D.; Harris, Chris; Genova, Alessandro; Haghighatlari, Mojtaba; El Khatib, Muammar; Avery, Patrick; Hachmann, Johannes; de Jong, Wibe Albert
• Is Part Of: International journal of quantum chemistry. Volume 121:Issue 1(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-09-17
• Subjects: automation -- computational chemistry -- open infrastructure -- reproducibility -- visualization; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26472
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: Quantum chemistry must evolve if it wants to fully leverage the benefits of the internet age, where the worldwide web offers a vast tapestry of tools that enable users to communicate and interact with complex data at the speed and convenience of a button press. The Open Chemistry project has developed an open‐source framework that offers an end‐to‐end solution for producing, sharing, and visualizing quantum chemical data interactively on the web using an array of modern tools and approaches. These tools build on some of the best open‐source community projects such as Jupyter for interactive online notebooks, coupled with 3D accelerated visualization, state‐of‐the‐art computational chemistry codes including NWChem and Psi4, and emerging machine learning and data mining tools such as ChemML and ANI. They offer flexible formats to import and export data, along with approaches to compare computational and experimental data. Abstract : Chemistry must evolve to fully leverage the benefits of the internet age, where the world wide web offers a vast tapestry of tools that enable users to communicate and interact with complex data at the speed and convenience of a button press. It is time for a paradigm shift, that embraces digital workflows where all steps of research projects are documented, and that can be used to "show all steps of our research process."